Binding interaction of protoberberine alkaloids against acetylcholinesterase (AChE) using molecular dynamics simulations and QM/MM calculations
Phujinn Honorio, Supawadee Sainimnuan, Supa Hannongbua, Patchreenart Saparpakorn
Topics & Concepts
PalmatineBerberineAcetylcholinesteraseChemistryStereochemistryMolecular dynamicsDocking (animal)AlkaloidComputational chemistryEnzymeBiochemistryNursingMedicineCholinesterase and Neurodegenerative DiseasesComputational Drug Discovery MethodsChemical synthesis and alkaloids